diff --git a/doc/src/info.txt b/doc/src/info.txt
index 0b761ccc15fd0b0e8afa48859726c15d1a04bfeb..43b430f746451f05f5a2308520eefdd7f0062c42 100644
--- a/doc/src/info.txt
+++ b/doc/src/info.txt
@@ -12,7 +12,7 @@ info command :h3
info args :pre
-args = one or more of the following keywords: {out}, {all}, {system}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration}
+args = one or more of the following keywords: {out}, {all}, {system}, {memory}, {communication}, {computes}, {dumps}, {fixes}, {groups}, {regions}, {variables}, {styles}, {time}, or {configuration}
{out} values = {screen}, {log}, {append} filename, {overwrite} filename
{styles} values = {all}, {angle}, {atom}, {bond}, {compute}, {command}, {dump}, {dihedral}, {fix}, {improper}, {integrate}, {kspace}, {minimize}, {pair}, {region} :ul
@@ -40,6 +40,17 @@ to that file, which is either appended to or overwritten, respectively.
The {all} flag activates printing all categories listed below.
+The {configuration} category prints some information about the
+LAMMPS version as well as architecture and OS it is run on.
+
+The {memory} category prints some information about the current
+memory allocation of MPI rank 0 (this the amount of dynamically
+allocated memory reported by LAMMPS classes). Where supported,
+also some OS specific information about the size of the reserved
+memory pool size (this is where malloc() and the new operator
+request memory from) and the maximum resident set size is reported
+(this is the maximum amount of physical memory occupied so far).
+
The {system} category prints a general system overview listing. This
includes the unit style, atom style, number of atoms, bonds, angles,
dihedrals, and impropers and the number of the respective types, box
@@ -93,11 +104,6 @@ region :ul
The {time} category prints the accumulated CPU and wall time for the
process that writes output (usually MPI rank 0).
-The {configuration} command prints some information about the LAMMPS
-version and architecture and OS it is run on. Where supported, also
-information about the memory consumption provided by the OS is
-reported.
-
[Restrictions:] none
[Related commands:]
diff --git a/src/info.cpp b/src/info.cpp
index e1b79951af028783e0c84c5aeb405e8424ed42b0..6a7f70b39df559e368b72b533d1cde6213701640 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -72,32 +72,33 @@ enum {COMPUTES=1<<0,
REGIONS=1<<4,
CONFIG=1<<5,
TIME=1<<6,
- VARIABLES=1<<7,
- SYSTEM=1<<8,
- COMM=1<<9,
- ATOM_STYLES=1<<10,
- INTEGRATE_STYLES=1<<11,
- MINIMIZE_STYLES=1<<12,
- PAIR_STYLES=1<<13,
- BOND_STYLES=1<<14,
- ANGLE_STYLES=1<<15,
- DIHEDRAL_STYLES=1<<16,
- IMPROPER_STYLES=1<<17,
- KSPACE_STYLES=1<<18,
- FIX_STYLES=1<<19,
- COMPUTE_STYLES=1<<20,
- REGION_STYLES=1<<21,
- DUMP_STYLES=1<<22,
- COMMAND_STYLES=1<<23,
+ MEMORY=1<<7,
+ VARIABLES=1<<8,
+ SYSTEM=1<<9,
+ COMM=1<<10,
+ ATOM_STYLES=1<<11,
+ INTEGRATE_STYLES=1<<12,
+ MINIMIZE_STYLES=1<<13,
+ PAIR_STYLES=1<<14,
+ BOND_STYLES=1<<15,
+ ANGLE_STYLES=1<<16,
+ DIHEDRAL_STYLES=1<<17,
+ IMPROPER_STYLES=1<<18,
+ KSPACE_STYLES=1<<19,
+ FIX_STYLES=1<<20,
+ COMPUTE_STYLES=1<<21,
+ REGION_STYLES=1<<22,
+ DUMP_STYLES=1<<23,
+ COMMAND_STYLES=1<<24,
ALL=~0};
-static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES | PAIR_STYLES | BOND_STYLES | \
- ANGLE_STYLES | DIHEDRAL_STYLES | IMPROPER_STYLES | KSPACE_STYLES | FIX_STYLES | \
- COMPUTE_STYLES | REGION_STYLES | DUMP_STYLES | COMMAND_STYLES;
-
+static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
+ | PAIR_STYLES | BOND_STYLES | ANGLE_STYLES
+ | DIHEDRAL_STYLES | IMPROPER_STYLES | KSPACE_STYLES
+ | FIX_STYLES | COMPUTE_STYLES | REGION_STYLES
+ | DUMP_STYLES | COMMAND_STYLES;
}
-
static const char *varstyles[] = {
"index", "loop", "world", "universe", "uloop", "string", "getenv",
"file", "atomfile", "format", "equal", "atom", "python", "(unknown)"};
@@ -174,6 +175,9 @@ void Info::command(int narg, char **arg)
} else if (strncmp(arg[idx],"time",3) == 0) {
flags |= TIME;
++idx;
+ } else if (strncmp(arg[idx],"memory",3) == 0) {
+ flags |= MEMORY;
+ ++idx;
} else if (strncmp(arg[idx],"variables",3) == 0) {
flags |= VARIABLES;
++idx;
@@ -293,27 +297,42 @@ void Info::command(int narg, char **arg)
fprintf(out,"\nOS information: %s %s on %s\n",
ut.sysname, ut.release, ut.machine);
#endif
-
- fprintf(out,"\nMemory allocation information (MPI rank 0)\n");
+ }
+
+ if (flags & MEMORY) {
+
+ fprintf(out,"\nMemory allocation information (MPI rank 0):\n\n");
+
+ bigint bytes = 0;
+ bytes += atom->memory_usage();
+ bytes += neighbor->memory_usage();
+ bytes += comm->memory_usage();
+ bytes += update->memory_usage();
+ bytes += force->memory_usage();
+ bytes += modify->memory_usage();
+ for (int i = 0; i < output->ndump; i++)
+ bytes += output->dump[i]->memory_usage();
+ double mbytes = bytes/1024.0/1024.0;
+ fprintf(out,"Total dynamically allocated memory: %.4g Mbyte\n",mbytes);
#if defined(_WIN32)
HANDLE phandle = GetCurrentProcess();
PROCESS_MEMORY_COUNTERS_EX pmc;
GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
- fprintf(out,"Non-shared memory use: %.3g Mbyte\n",
+ fprintf(out,"Non-shared memory use: %.4g Mbyte\n",
(double)pmc.PrivateUsage/1048576.0);
- fprintf(out,"Maximum working set size: %.3g Mbyte\n",
+ fprintf(out,"Maximum working set size: %.4g Mbyte\n",
(double)pmc.PeakWorkingSetSize/1048576.0);
#else
#if defined(__linux)
struct mallinfo mi;
mi = mallinfo();
- fprintf(out,"Total dynamically allocated memory: %.3g Mbyte\n",
- (double)mi.uordblks/1048576.0);
+ fprintf(out,"Current reserved memory pool size: %.4g Mbyte\n",
+ (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0);
#endif
struct rusage ru;
if (getrusage(RUSAGE_SELF, &ru) == 0) {
- fprintf(out,"Maximum resident set size: %.3g Mbyte\n",
+ fprintf(out,"Maximum resident set size: %.4g Mbyte\n",
(double)ru.ru_maxrss/1024.0);
}
#endif
diff --git a/src/output.cpp b/src/output.cpp
index 89e5c8d9cb7736b0bb81c8fd1a90ddcf297e6523..a2275b74bea6f9e88f7b3158477a132e65330b22 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -812,9 +812,9 @@ void Output::create_restart(int narg, char **arg)
sum and print memory usage
result is only memory on proc 0, not averaged across procs
------------------------------------------------------------------------- */
-
void Output::memory_usage()
{
+
bigint bytes = 0;
bytes += atom->memory_usage();
bytes += neighbor->memory_usage();
@@ -825,11 +825,18 @@ void Output::memory_usage()
for (int i = 0; i < ndump; i++) bytes += dump[i]->memory_usage();
double mbytes = bytes/1024.0/1024.0;
+ double mbavg,mbmin,mbmax;
+ MPI_Reduce(&mbytes,&mbavg,1,MPI_DOUBLE,MPI_SUM,0,world);
+ MPI_Reduce(&mbytes,&mbmin,1,MPI_DOUBLE,MPI_MIN,0,world);
+ MPI_Reduce(&mbytes,&mbmax,1,MPI_DOUBLE,MPI_MAX,0,world);
+ mbavg /= comm->nprocs;
if (comm->me == 0) {
if (screen)
- fprintf(screen,"Memory usage per processor = %g Mbytes\n",mbytes);
+ fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = "
+ "%.4g | %.4g | %.4g Mbytes\n",mbmin,mbavg,mbmax);
if (logfile)
- fprintf(logfile,"Memory usage per processor = %g Mbytes\n",mbytes);
+ fprintf(logfile,"Per MPI rank memory allocation (min/avg/max) = "
+ "%.4g | %.4g | %.4g Mbytes\n",mbmin,mbavg,mbmax);
}
}